Natural Product: ENC005925

NPs Basic Information

Download MOL File
Name
Koninginol D
Molecular Formula C15H22O3
IUPAC Name*
5-(hydroxymethyl)-2-(2,6,6-trimethyloxan-2-yl)phenol
SMILES
CC1(C)CCCC(C)(c2ccc(CO)cc2O)O1
InChI
InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3,18-14)12-6-5-11(10-16)9-13(12)17/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t15-/m0/s1
InChIKey
VGVOGZNGRXPFMW-HNNXBMFYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 250.34 ALogp: 3.1
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 49.7 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.837

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.327 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.744 Plasma Protein Binding (PPB): 85.83%
Volume Distribution (VD): 4.135 Fu: 23.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.097 CYP1A2-substrate: 0.721
CYP2C19-inhibitor: 0.275 CYP2C19-substrate: 0.861
CYP2C9-inhibitor: 0.091 CYP2C9-substrate: 0.833
CYP2D6-inhibitor: 0.16 CYP2D6-substrate: 0.844
CYP3A4-inhibitor: 0.257 CYP3A4-substrate: 0.572

ADMET: Excretion

Clearance (CL): 12.986 Half-life (T1/2): 0.846

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.209
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.247
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.304 Carcinogencity: 0.142
Eye Corrosion: 0.004 Eye Irritation: 0.481
Respiratory Toxicity: 0.026
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.